USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 145 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS :FLIP no HD1:sc= -0.264 F(o=-2.2,f=-0.26) USER MOD Single : A 8 ASN : amide:sc= -1.13 K(o=-1.1,f=-2.4!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00444) USER MOD Single : A 15 LYS NZ :NH3+ -173:sc=-0.00638 (180deg=-0.0854) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 67:sc= 0.422 USER MOD ----------------------------------------------------------------- ATOM 54 N ARG A 4 -23.587 -5.052 2.078 1.00 0.00 N ATOM 55 CA ARG A 4 -22.202 -5.441 1.854 1.00 0.00 C ATOM 56 C ARG A 4 -21.654 -4.872 0.545 1.00 0.00 C ATOM 57 O ARG A 4 -20.448 -4.801 0.364 1.00 0.00 O ATOM 58 CB ARG A 4 -22.078 -6.965 1.856 1.00 0.00 C ATOM 59 CG ARG A 4 -20.642 -7.457 1.804 1.00 0.00 C ATOM 60 CD ARG A 4 -20.561 -8.971 1.917 1.00 0.00 C ATOM 61 NE ARG A 4 -19.179 -9.445 1.871 1.00 0.00 N ATOM 62 CZ ARG A 4 -18.422 -9.443 0.775 1.00 0.00 C ATOM 63 NH1 ARG A 4 -18.936 -9.103 -0.399 1.00 0.00 N ATOM 64 NH2 ARG A 4 -17.151 -9.805 0.853 1.00 0.00 N ATOM 0 HA ARG A 4 -21.608 -5.026 2.668 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -22.556 -7.359 2.753 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -22.622 -7.367 1.001 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -20.181 -7.137 0.869 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -20.072 -7.001 2.613 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -21.024 -9.291 2.850 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -21.129 -9.427 1.106 1.00 0.00 H new ATOM 0 HE ARG A 4 -18.768 -9.800 2.734 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -19.919 -8.840 -0.468 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -18.348 -9.104 -1.233 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -16.754 -10.084 1.750 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -16.568 -9.805 0.016 1.00 0.00 H new ATOM 78 N LYS A 5 -22.536 -4.486 -0.369 1.00 0.00 N ATOM 79 CA LYS A 5 -22.106 -3.947 -1.661 1.00 0.00 C ATOM 80 C LYS A 5 -21.143 -2.766 -1.504 1.00 0.00 C ATOM 81 O LYS A 5 -20.093 -2.733 -2.148 1.00 0.00 O ATOM 82 CB LYS A 5 -23.314 -3.534 -2.509 1.00 0.00 C ATOM 83 CG LYS A 5 -24.188 -2.464 -1.870 1.00 0.00 C ATOM 84 CD LYS A 5 -25.340 -2.057 -2.781 1.00 0.00 C ATOM 85 CE LYS A 5 -26.209 -3.244 -3.175 1.00 0.00 C ATOM 86 NZ LYS A 5 -27.338 -2.839 -4.058 1.00 0.00 N ATOM 0 H LYS A 5 -23.547 -4.534 -0.245 1.00 0.00 H new ATOM 0 HA LYS A 5 -21.568 -4.745 -2.173 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -22.959 -3.170 -3.473 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -23.924 -4.416 -2.706 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -24.585 -2.835 -0.925 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -23.581 -1.589 -1.639 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -25.954 -1.311 -2.276 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -24.941 -1.587 -3.680 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -25.597 -3.987 -3.686 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -26.603 -3.719 -2.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -27.905 -3.676 -4.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -27.937 -2.149 -3.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -26.962 -2.409 -4.927 1.00 0.00 H new ATOM 100 N HIS A 6 -21.491 -1.793 -0.660 1.00 0.00 N ATOM 101 CA HIS A 6 -20.618 -0.638 -0.476 1.00 0.00 C ATOM 102 C HIS A 6 -19.376 -1.023 0.314 1.00 0.00 C ATOM 103 O HIS A 6 -18.338 -0.390 0.182 1.00 0.00 O ATOM 104 CB HIS A 6 -21.348 0.568 0.154 1.00 0.00 C ATOM 105 CG HIS A 6 -21.688 0.474 1.618 1.00 0.00 C ATOM 106 ND1 HIS A 6 -21.583 -0.537 2.517 1.00 0.00 N flip ATOM 107 CD2 HIS A 6 -22.226 1.537 2.313 1.00 0.00 C flip ATOM 108 CE1 HIS A 6 -22.052 -0.066 3.718 1.00 0.00 C flip ATOM 109 NE2 HIS A 6 -22.435 1.186 3.567 1.00 0.00 N flip ATOM 0 H HIS A 6 -22.348 -1.781 -0.107 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.303 -0.312 -1.467 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -20.729 1.453 0.006 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -22.273 0.730 -0.399 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -22.443 2.509 1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -22.099 -0.630 4.638 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -22.827 1.782 4.296 1.00 0.00 H new ATOM 118 N PHE A 7 -19.483 -2.086 1.107 1.00 0.00 N ATOM 119 CA PHE A 7 -18.355 -2.569 1.892 1.00 0.00 C ATOM 120 C PHE A 7 -17.311 -3.192 0.975 1.00 0.00 C ATOM 121 O PHE A 7 -16.129 -2.898 1.080 1.00 0.00 O ATOM 122 CB PHE A 7 -18.821 -3.592 2.933 1.00 0.00 C ATOM 123 CG PHE A 7 -17.701 -4.192 3.740 1.00 0.00 C ATOM 124 CD1 PHE A 7 -16.765 -3.381 4.365 1.00 0.00 C ATOM 125 CD2 PHE A 7 -17.583 -5.567 3.871 1.00 0.00 C ATOM 126 CE1 PHE A 7 -15.735 -3.932 5.104 1.00 0.00 C ATOM 127 CE2 PHE A 7 -16.556 -6.123 4.609 1.00 0.00 C ATOM 128 CZ PHE A 7 -15.630 -5.305 5.226 1.00 0.00 C ATOM 0 H PHE A 7 -20.340 -2.628 1.222 1.00 0.00 H new ATOM 0 HA PHE A 7 -17.909 -1.723 2.416 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -19.527 -3.111 3.610 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -19.360 -4.392 2.426 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -16.842 -2.308 4.273 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -18.303 -6.212 3.390 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -15.012 -3.290 5.586 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -16.477 -7.196 4.703 1.00 0.00 H new ATOM 0 HZ PHE A 7 -14.825 -5.737 5.803 1.00 0.00 H new ATOM 138 N ASN A 8 -17.771 -4.041 0.063 1.00 0.00 N ATOM 139 CA ASN A 8 -16.896 -4.701 -0.892 1.00 0.00 C ATOM 140 C ASN A 8 -16.209 -3.661 -1.756 1.00 0.00 C ATOM 141 O ASN A 8 -15.050 -3.817 -2.125 1.00 0.00 O ATOM 142 CB ASN A 8 -17.685 -5.675 -1.769 1.00 0.00 C ATOM 143 CG ASN A 8 -16.797 -6.406 -2.760 1.00 0.00 C ATOM 144 OD1 ASN A 8 -15.884 -7.133 -2.372 1.00 0.00 O ATOM 145 ND2 ASN A 8 -17.057 -6.216 -4.046 1.00 0.00 N ATOM 0 H ASN A 8 -18.756 -4.289 -0.033 1.00 0.00 H new ATOM 0 HA ASN A 8 -16.145 -5.269 -0.343 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -18.193 -6.402 -1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -18.458 -5.129 -2.311 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -16.490 -6.681 -4.755 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -17.824 -5.605 -4.326 1.00 0.00 H new ATOM 152 N LYS A 9 -16.936 -2.586 -2.058 1.00 0.00 N ATOM 153 CA LYS A 9 -16.398 -1.498 -2.861 1.00 0.00 C ATOM 154 C LYS A 9 -15.186 -0.916 -2.158 1.00 0.00 C ATOM 155 O LYS A 9 -14.180 -0.583 -2.789 1.00 0.00 O ATOM 156 CB LYS A 9 -17.455 -0.417 -3.072 1.00 0.00 C ATOM 157 CG LYS A 9 -17.002 0.715 -3.980 1.00 0.00 C ATOM 158 CD LYS A 9 -18.053 1.810 -4.066 1.00 0.00 C ATOM 159 CE LYS A 9 -19.378 1.281 -4.596 1.00 0.00 C ATOM 160 NZ LYS A 9 -20.431 2.333 -4.605 1.00 0.00 N ATOM 0 H LYS A 9 -17.901 -2.449 -1.756 1.00 0.00 H new ATOM 0 HA LYS A 9 -16.105 -1.882 -3.838 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -18.349 -0.874 -3.495 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -17.736 -0.003 -2.104 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -16.068 1.133 -3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -16.798 0.325 -4.977 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -18.205 2.247 -3.079 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.694 2.608 -4.716 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.238 0.899 -5.607 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -19.707 0.443 -3.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -21.318 1.933 -4.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.583 2.680 -3.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -20.129 3.121 -5.212 1.00 0.00 H new ATOM 174 N LEU A 10 -15.281 -0.829 -0.836 1.00 0.00 N ATOM 175 CA LEU A 10 -14.181 -0.333 -0.042 1.00 0.00 C ATOM 176 C LEU A 10 -13.072 -1.340 -0.124 1.00 0.00 C ATOM 177 O LEU A 10 -11.977 -0.994 -0.450 1.00 0.00 O ATOM 178 CB LEU A 10 -14.569 -0.149 1.424 1.00 0.00 C ATOM 179 CG LEU A 10 -15.904 0.541 1.659 1.00 0.00 C ATOM 180 CD1 LEU A 10 -16.183 0.668 3.147 1.00 0.00 C ATOM 181 CD2 LEU A 10 -15.935 1.903 0.980 1.00 0.00 C ATOM 0 H LEU A 10 -16.107 -1.096 -0.301 1.00 0.00 H new ATOM 0 HA LEU A 10 -13.880 0.641 -0.429 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -14.595 -1.128 1.902 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -13.788 0.427 1.920 1.00 0.00 H new ATOM 0 HG LEU A 10 -16.690 -0.071 1.217 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -17.142 1.164 3.296 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -16.213 -0.324 3.597 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -15.394 1.255 3.616 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -16.899 2.378 1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -15.140 2.529 1.384 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -15.788 1.778 -0.093 1.00 0.00 H new ATOM 193 N VAL A 11 -13.416 -2.592 0.163 1.00 0.00 N ATOM 194 CA VAL A 11 -12.491 -3.722 0.139 1.00 0.00 C ATOM 195 C VAL A 11 -11.655 -3.776 -1.137 1.00 0.00 C ATOM 196 O VAL A 11 -10.486 -4.140 -1.095 1.00 0.00 O ATOM 197 CB VAL A 11 -13.261 -5.043 0.322 1.00 0.00 C ATOM 198 CG1 VAL A 11 -12.331 -6.243 0.201 1.00 0.00 C ATOM 199 CG2 VAL A 11 -13.974 -5.046 1.669 1.00 0.00 C ATOM 0 H VAL A 11 -14.366 -2.856 0.424 1.00 0.00 H new ATOM 0 HA VAL A 11 -11.798 -3.581 0.968 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.005 -5.122 -0.471 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -12.903 -7.161 0.335 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -11.866 -6.245 -0.785 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -11.557 -6.183 0.967 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -14.517 -5.983 1.791 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -13.241 -4.944 2.469 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -14.675 -4.213 1.711 1.00 0.00 H new ATOM 209 N LYS A 12 -12.245 -3.411 -2.267 1.00 0.00 N ATOM 210 CA LYS A 12 -11.514 -3.423 -3.532 1.00 0.00 C ATOM 211 C LYS A 12 -10.263 -2.554 -3.416 1.00 0.00 C ATOM 212 O LYS A 12 -9.214 -2.868 -3.976 1.00 0.00 O ATOM 213 CB LYS A 12 -12.401 -2.928 -4.680 1.00 0.00 C ATOM 214 CG LYS A 12 -13.619 -3.802 -4.965 1.00 0.00 C ATOM 215 CD LYS A 12 -13.238 -5.257 -5.218 1.00 0.00 C ATOM 216 CE LYS A 12 -13.237 -6.077 -3.934 1.00 0.00 C ATOM 217 NZ LYS A 12 -12.669 -7.437 -4.143 1.00 0.00 N ATOM 0 H LYS A 12 -13.216 -3.106 -2.337 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.218 -4.449 -3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.741 -1.918 -4.450 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -11.798 -2.862 -5.585 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.307 -3.750 -4.121 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.149 -3.411 -5.833 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.938 -5.697 -5.929 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.250 -5.299 -5.676 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -12.659 -5.556 -3.171 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.256 -6.163 -3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -12.687 -7.962 -3.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.235 -7.945 -4.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.688 -7.356 -4.477 1.00 0.00 H new ATOM 231 N LYS A 13 -10.395 -1.463 -2.680 1.00 0.00 N ATOM 232 CA LYS A 13 -9.299 -0.529 -2.465 1.00 0.00 C ATOM 233 C LYS A 13 -8.594 -0.798 -1.125 1.00 0.00 C ATOM 234 O LYS A 13 -7.381 -0.661 -1.006 1.00 0.00 O ATOM 235 CB LYS A 13 -9.844 0.904 -2.501 1.00 0.00 C ATOM 236 CG LYS A 13 -8.766 1.976 -2.513 1.00 0.00 C ATOM 237 CD LYS A 13 -7.767 1.759 -3.642 1.00 0.00 C ATOM 238 CE LYS A 13 -8.447 1.684 -5.004 1.00 0.00 C ATOM 239 NZ LYS A 13 -9.098 2.970 -5.380 1.00 0.00 N ATOM 0 H LYS A 13 -11.263 -1.199 -2.215 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.563 -0.663 -3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.469 1.022 -3.386 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.487 1.059 -1.634 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.229 2.957 -2.621 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.241 1.975 -1.558 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.041 2.572 -3.644 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.213 0.838 -3.463 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.710 1.417 -5.762 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.194 0.891 -4.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.518 2.882 -6.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.843 3.197 -4.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.388 3.730 -5.385 1.00 0.00 H new ATOM 253 N VAL A 14 -9.381 -1.182 -0.137 1.00 0.00 N ATOM 254 CA VAL A 14 -8.927 -1.476 1.211 1.00 0.00 C ATOM 255 C VAL A 14 -7.929 -2.615 1.217 1.00 0.00 C ATOM 256 O VAL A 14 -6.976 -2.588 1.969 1.00 0.00 O ATOM 257 CB VAL A 14 -10.130 -1.799 2.138 1.00 0.00 C ATOM 258 CG1 VAL A 14 -9.708 -2.607 3.357 1.00 0.00 C ATOM 259 CG2 VAL A 14 -10.829 -0.516 2.570 1.00 0.00 C ATOM 0 H VAL A 14 -10.387 -1.302 -0.254 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.425 -0.588 1.594 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.828 -2.410 1.565 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.580 -2.811 3.978 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.265 -3.549 3.034 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.976 -2.041 3.933 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.670 -0.761 3.219 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -10.126 0.117 3.110 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -11.193 0.014 1.690 1.00 0.00 H new ATOM 269 N LYS A 15 -8.131 -3.604 0.360 1.00 0.00 N ATOM 270 CA LYS A 15 -7.203 -4.722 0.285 1.00 0.00 C ATOM 271 C LYS A 15 -5.820 -4.194 -0.065 1.00 0.00 C ATOM 272 O LYS A 15 -4.807 -4.662 0.455 1.00 0.00 O ATOM 273 CB LYS A 15 -7.661 -5.753 -0.753 1.00 0.00 C ATOM 274 CG LYS A 15 -7.627 -5.247 -2.188 1.00 0.00 C ATOM 275 CD LYS A 15 -8.181 -6.280 -3.158 1.00 0.00 C ATOM 276 CE LYS A 15 -7.406 -7.590 -3.100 1.00 0.00 C ATOM 277 NZ LYS A 15 -5.967 -7.411 -3.443 1.00 0.00 N ATOM 0 H LYS A 15 -8.919 -3.656 -0.286 1.00 0.00 H new ATOM 0 HA LYS A 15 -7.172 -5.223 1.253 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.028 -6.637 -0.676 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -8.677 -6.067 -0.514 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.207 -4.327 -2.264 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -6.602 -5.001 -2.464 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -9.229 -6.468 -2.927 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.144 -5.882 -4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.489 -8.015 -2.100 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.855 -8.306 -3.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.507 -8.342 -3.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.886 -6.922 -4.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.502 -6.844 -2.705 1.00 0.00 H new ATOM 291 N HIS A 16 -5.795 -3.190 -0.938 1.00 0.00 N ATOM 292 CA HIS A 16 -4.548 -2.565 -1.348 1.00 0.00 C ATOM 293 C HIS A 16 -4.007 -1.703 -0.219 1.00 0.00 C ATOM 294 O HIS A 16 -2.816 -1.694 0.040 1.00 0.00 O ATOM 295 CB HIS A 16 -4.752 -1.705 -2.597 1.00 0.00 C ATOM 296 CG HIS A 16 -3.481 -1.121 -3.135 1.00 0.00 C ATOM 297 ND1 HIS A 16 -2.489 -1.884 -3.715 1.00 0.00 N ATOM 298 CD2 HIS A 16 -3.037 0.158 -3.173 1.00 0.00 C ATOM 299 CE1 HIS A 16 -1.493 -1.100 -4.085 1.00 0.00 C ATOM 300 NE2 HIS A 16 -1.802 0.140 -3.770 1.00 0.00 N ATOM 0 H HIS A 16 -6.628 -2.794 -1.374 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.832 -3.353 -1.583 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -5.221 -2.310 -3.373 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.444 -0.896 -2.362 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -3.558 1.029 -2.803 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.580 -1.422 -4.564 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.217 0.957 -3.942 1.00 0.00 H new ATOM 309 N THR A 17 -4.904 -0.982 0.448 1.00 0.00 N ATOM 310 CA THR A 17 -4.535 -0.108 1.556 1.00 0.00 C ATOM 311 C THR A 17 -3.868 -0.902 2.676 1.00 0.00 C ATOM 312 O THR A 17 -2.838 -0.497 3.211 1.00 0.00 O ATOM 313 CB THR A 17 -5.774 0.624 2.116 1.00 0.00 C ATOM 314 OG1 THR A 17 -6.520 1.224 1.045 1.00 0.00 O ATOM 315 CG2 THR A 17 -5.370 1.700 3.115 1.00 0.00 C ATOM 0 H THR A 17 -5.902 -0.987 0.237 1.00 0.00 H new ATOM 0 HA THR A 17 -3.829 0.628 1.172 1.00 0.00 H new ATOM 0 HB THR A 17 -6.394 -0.112 2.628 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.908 0.521 0.483 1.00 0.00 H new ATOM 0 HG21 THR A 17 -6.262 2.199 3.493 1.00 0.00 H new ATOM 0 HG22 THR A 17 -4.831 1.242 3.945 1.00 0.00 H new ATOM 0 HG23 THR A 17 -4.727 2.430 2.623 1.00 0.00 H new